3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione

C18H22O3 — CID 143684618

IUPAC3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione
SMILESCCCCC1=C(OCC)c2cc(C)c(C)cc2C(=O)C1=O
InChIInChI=1S/C18H22O3/c1-5-7-8-13-16(19)17(20)14-9-11(3)12(4)10-15(14)18(13)21-6-2/h9-10H,5-8H2,1-4H3
InChIKeyDBEONVWATLGQNQ-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.01
Rot. Bonds5

About 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione

3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione (PubChem CID 143684618) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione
PubChem CID143684618
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione
SMILESCCCCC1=C(OCC)c2cc(C)c(C)cc2C(=O)C1=O
InChIInChI=1S/C18H22O3/c1-5-7-8-13-16(19)17(20)14-9-11(3)12(4)10-15(14)18(13)21-6-2/h9-10H,5-8H2,1-4H3
InChIKeyDBEONVWATLGQNQ-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione?
The IUPAC name of 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione (CID 143684618) is 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione.
What is the SMILES notation for 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione?
The canonical SMILES for 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione is CCCCC1=C(OCC)c2cc(C)c(C)cc2C(=O)C1=O.
What is the InChIKey of 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione?
The InChIKey is DBEONVWATLGQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-5-7-8-13-16(19)17(20)14-9-11(3)12(4)10-15(14)18(13)21-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione?
3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione has a molecular weight of 286.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-ethoxy-6,7-dimethylnaphthalene-1,2-dione is sourced from PubChem (CID 143684618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).